N'-(2-methylphenyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanediamide

• ChemBase编号: 550664
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H24N4O2/c1-13-6-2-4-8-15(13)21-19(25)12-18(24)20-11-10-17-14-7-3-5-9-16(14)22-23-17/h2,4,6,8H,3,5,7,9-12H2,1H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: JVGZGGRIRLFPOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-methylphenyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanediamide
• IUPAC传统名: N'-(2-methylphenyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanediamide
• 别名: N-(2-methylphenyl)-N'-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.186344
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3672469
• LogD (pH = 7.4): 2.368116
• Log P: 2.3681276
• 摩尔折射率: 99.1265 cm^3
• 极化性: 36.592175 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.14
• LOG S: -2.65
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6